Rb3Ba

Traditional Materials TRA

MP-ID: mp-975053 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Rb3Ba

MP-ID

mp-975053

Elements

Sites

Density

1.9508

g/cm³

Volume

335.15

Å³

Cell a

8.7790

Cell b

8.7790

Cell c

8.7790

α Angle

134.83

β Angle

134.83

γ Angle

65.79

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.01	7.3714	1.3	(1,1,-1)
14.44	6.1320	3.4	(1,0,-1)
22.20	4.0035	100.0	(2,0,-1)
22.39	3.9714	1.2	(2,1,-2)
24.15	3.6857	20.4	(2,2,-2)
26.44	3.3715	32.5	(1,-1,1)
30.25	2.9544	1.2	(2,-1,-1)
36.11	2.4877	28.3	(3,1,-3)
37.73	2.3840	12.5	(2,-2,0)
41.34	2.1842	19.2	(3,3,-4)
44.22	2.0483	31.5	(3,-1,-2)
45.30	2.0017	14.7	(4,0,-2)
49.46	1.8428	2.8	(4,4,-4)
54.43	1.6857	4.2	(2,-2,2)
56.95	1.6170	7.4	(5,3,-5)
57.20	1.6105	14.6	(5,1,-4)
59.50	1.5536	6.5	(4,-2,-1)
60.38	1.5330	6.2	(4,0,-4)
61.50	1.5078	5.9	(3,-3,1)
63.84	1.4580	5.2	(6,2,-4)
66.37	1.4085	4.7	(5,5,-6)
67.07	1.3955	9.1	(5,-1,-3)
70.58	1.3345	3.9	(6,0,-3)
72.64	1.3016	7.2	(4,-2,-3)

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Energy Properties

Formation Energy/atom

0.15017

eV/atom

Energy/atom

-1.06497

eV/atom

Energy above Hull

0.1502

eV/atom

Uncorrected Energy

-1.0650

eV/atom

Volume/atom

83.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3799

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001130

μB/Å³

Elastic Properties

K_VRH

3.694

GPa

G_VRH

-0.172

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-21.477

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-9.250

Lame λ

3.809

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (5)

aaadoivl aaadvqsr aaadyuan aaaeqhcb aaafbfao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975053

Reference Citation

The crystal structure and related material properties of Rb3Ba were obtained from the Materials Project database (MP-ID: mp-975053, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Rb3Ba
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77896594
_cell_length_b   8.77896594
_cell_length_c   8.77896594
_cell_angle_alpha   134.83190274
_cell_angle_beta   134.83190274
_cell_angle_gamma   65.79149715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Ba
_chemical_formula_sum   'Rb3 Ba1'
_cell_volume   335.15266049
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.75000000  0.25000000  0.50000000  1.0
  Rb  Rb1  1  0.25000000  0.75000000  0.50000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.00000000  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.00000000  1.0

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